PD 124895
Basic information
- CAS
107140-30-7- Standard SMILES
CC(=C/C(C)C/C=C/C(C)=C/C(CO)C(=O)C(C)C(O)C(C)C/C(C)=C/C(=O)O)/C=C/C1OC(=O)C=CC1C- InChIKey
OOQHBJFDAPXZJM-BBHORLQHSA-N- Molecular formula
- C32H46O7
- Average molar mass
- 542.7 g/mol
- Monoisotopic mass
- 542.3243538
Overview
isolated from Streptomyces sp.; analog of PD 114721; structure given in first source
Names & identifiers
- Preferred name
- PD 124895
- IUPAC
- (2E,10E,12E,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
- English name
- PD 124895
- Molecular formula
- C32H46O7
- Molecular weight
- 542.7
Names & synonyms
PD 124895107140-30-7PD-1248952,10,12,16,18-Nonadecapentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-8-oxo-RefChem:170521Kazusamycin B(2E,10E,12E,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid(2E,10E,12E,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-(3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acidorb1987146AKOS040746206T24601(2E,10E,12E,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid
Show more names
CL-1957EAntibiotic CL-1957EAntibiotic PD-124895HydroxyleptoMycin A, CL 1957E, PD 124895, PD 124,8954,8,10,14,18,20,22-Heptamethyl-16-hydroxymethyl-5,19-dihydroxy-17-oxo-2,6,8,12,14,22-tetracosahexenedioic acid δ-lactone
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Boiling point
- 754.197 · 754.197±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Colorless film.
- pka
- 5.104 · 5.104±0.33(predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Applications
UsesKazusamycin B is a minor component of the leptomycin complex produced by some Streptomyces sp.. It is an hydroxylated analogue of leptomycin A, a nuclear export inhibitor. Kazusamycin B displays potent antitumour activity against L1210 and human colon adenocarcinoma, and in vivo activity against P388 lymphocytic leukemia in mice. Kazusamycin B also possesses strong antibacterial and antifungal activity.
UsesKazusamycin B is a minor component of the leptomycin complex that displays anti-bacterial & anti-fungal activity.
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